GENERAL INFO

Title: 000215557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18NO4PS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1409.62722493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7245 -0.5087 -0.1021 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2127 -88.3483 -114.9594 1.0390 -12.1310 -3.6649

JOB |

Energies

Energy Value Units
SCF Done: -1409.62732859 Eh
Zero-point correction 0.263851 Eh
Thermal correction to Energy 0.284351 Eh
Thermal correction to Enthalpy 0.285295 Eh
Thermal correction to Gibbs Free Energy 0.213059 Eh
Sum of electronic and zero-point Energies -1409.363478 Eh
Sum of electronic and thermal Energies -1409.342978 Eh
Sum of electronic and thermal Enthalpies -1409.342033 Eh
Sum of electronic and thermal Free Energies -1409.414270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6212 0.9756 -0.2727 3.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5477 -89.5172 -114.9597 6.9940 10.9469 -3.0006

Report data Creative Commons License
This HTML file Creative Commons License